4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide

C7H11O4P — CID 89445947

IUPAC4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CC(C)OP(=O)(OC)O1
InChIInChI=1S/C7H11O4P/c1-4-7-5-6(2)10-12(8,9-3)11-7/h1,6-7H,5H2,2-3H3
InChIKeyIBTPSWWCJKDJBF-UHFFFAOYSA-N
MW190.13 g/mol
LogP1.57
Rot. Bonds1

About 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide

4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 89445947) has the molecular formula C7H11O4P and a molecular weight of 190.13 g/mol. Its IUPAC name is 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID89445947
Molecular FormulaC7H11O4P
Molecular Weight190.13 g/mol
Exact Mass190.04
IUPAC Name4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC#CC1CC(C)OP(=O)(OC)O1
InChIInChI=1S/C7H11O4P/c1-4-7-5-6(2)10-12(8,9-3)11-7/h1,6-7H,5H2,2-3H3
InChIKeyIBTPSWWCJKDJBF-UHFFFAOYSA-N
XLogP1.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.13
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 89445947) is 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide is C#CC1CC(C)OP(=O)(OC)O1.
What is the InChIKey of 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is IBTPSWWCJKDJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O4P/c1-4-7-5-6(2)10-12(8,9-3)11-7/h1,6-7H,5H2,2-3H3.
What are the key properties of 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 190.13 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methoxy-6-methyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 89445947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).